CID 72714005

1391631-21-2

Structural Information

Molecular Formula

C₄H₄BrN₃O₂

SMILES

CN1C(=C(N=N1)Br)C(=O)O

InChI

InChI=1S/C4H4BrN3O2/c1-8-2(4(9)10)3(5)6-7-8/h1H3,(H,9,10)

InChIKey

QJJJUEPHZZMYOB-UHFFFAOYSA-N

Compound name

5-bromo-3-methyltriazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
Patents: 204.94868 Da
Monoisotopic Mass: 0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	205.955956	129.5
[M+Na]+	227.937898	143.5
[M-H]-	203.941404	131.8
[M+NH4]+	222.982503	149.7
[M+K]+	243.911838	133.6
[M+H-H2O]+	187.945940	129.0
[M+HCOO]-	249.946881	148.6
[M+CH3COO]-	263.962531	179.1
[M+Na-2H]-	225.923346	136.1
[M]+	204.94813142	148.8
[M]-	204.94922858	148.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe